[Wien] Top surface layer seems to be isolated from the rest of the system

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Fri Jun 25 08:29:54 CEST 2021


Dear Wien2k Users,

I am trying to relax the WO3 surface structure (1x1x5 with 15 Ang vacuum).
The bulk structure crystallizes in  221 SG.
Then I created the 1x1x5 layered structure and relaxed the top two layers
with the bottom three layers kept fixed.
I see after relaxation, the top layer detached from the system (the W-O
bond length increased from 1.9 to 2.3 Ang), you can see from the PDF
provided with this email.
I have tried with QE as well and the same problem I faced there.
I am wondering if someone has faced a similar experience and would like to
share his/her experience with me to tackle this issue.

I have used a different strategy: with U, with U, with dipole correction,
without dipole correction, vacuum up to 30Ang.

As the bulk system is a high symmetry system, is it the reason due to
the symmetry? If so then how one can handle it?

I am providing the required information here in the tar file  (PLEASE
DOWNLOAD FROM HERE <https://we.tl/t-0vedkrUS54>).

I would appreciate it if someone shares their experience with me.

Regards
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210625/5761e9aa/attachment.htm>


More information about the Wien mailing list